VMD-L Mailing List

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Wed Jun 07 2006 - 10:56:02 CDT

Hi,

I was wondering if any of you experts could help me with a simple command.

I'd like to be able to get, from an Amber restart file, all the waters
within a distance (say, 3A) from a central molecule. I know how to do
thins in the GUI, byt using, for example, "same residue as within..."
.But, ideally, I want to do this without raising the whole VMD: maybe
just a shell script or even a one liner that can print out the residue
numbers to a separate file. Is that possible?

Thanks. 

-- 
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Gustavo Seabra                                    Postdoctoral Associate
Quantum Theory Project                             University of Florida
Registered Linux user number 381680
Say NO! to software patents: http://www.nosoftwarepatents.com
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If at first you don't succeed...
                              ...skydiving is not for you.